N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine

C19H28N4O — CID 47052984

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine
SMILESCN(Cc1noc(C(C)(C)C)n1)Cc1ccccc1N1CCCC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)18-20-17(21-24-18)14-22(4)13-15-9-5-6-10-16(15)23-11-7-8-12-23/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyVGDQXKPDNICHCF-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.60
Rot. Bonds5

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine (PubChem CID 47052984) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine
PubChem CID47052984
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine
SMILESCN(Cc1noc(C(C)(C)C)n1)Cc1ccccc1N1CCCC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)18-20-17(21-24-18)14-22(4)13-15-9-5-6-10-16(15)23-11-7-8-12-23/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyVGDQXKPDNICHCF-UHFFFAOYSA-N
XLogP3.60
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine (CID 47052984) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine is CN(Cc1noc(C(C)(C)C)n1)Cc1ccccc1N1CCCC1.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine?
The InChIKey is VGDQXKPDNICHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-19(2,3)18-20-17(21-24-18)14-22(4)13-15-9-5-6-10-16(15)23-11-7-8-12-23/h5-6,9-10H,7-8,11-14H2,1-4H3.
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine has a molecular weight of 328.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyrrolidin-1-ylphenyl)methanamine is sourced from PubChem (CID 47052984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).